Works matching IS 01928651 AND DT 2006 AND VI 27 AND IP 16

Results: 9

Water exchange dynamics of manganese(II), cobalt(II), and nickel(II) ions in aqueous solution.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 16, p. 1944, doi. 10.1002/jcc.20462

By:

Loffler, Hannes H.;
Mohammed, Ahmed M.;
Inada, Yasuhiro;
Funahashi, Shigenobu

Publication type:

Article

Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sites.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 16, p. 1899, doi. 10.1002/jcc.20481

By:

Bhat, Sathesh;
Sulea, Traian;
Purisima, Enrico O.

Publication type:

Article

Comparison of implicit solvent models for the simulation of protein–surface interactions.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 16, p. 1908, doi. 10.1002/jcc.20488

By:

Sun, Yu;
Latour, Robert A.

Publication type:

Article

The use of a generalized born model for the analysis of protein conformational transitions: A comparative study with explicit solvent simulations for chemotaxis Y protein (CheY).

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 16, p. 1923, doi. 10.1002/jcc.20489

By:

Formaneck, Mark S.;
Cui, Qiang

Publication type:

Article

Accurate relativistic adapted Gaussian basis sets for Cesium through Radon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 16, p. 1970, doi. 10.1002/jcc.20500

By:

Haiduke, Roberto L. A.;
da Silva, Albérico B. F.

Publication type:

Article

Characterization of the structure and reactivity of monocopper–oxygen complexes supported by β-diketiminate and anilido-imine ligands.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 16, p. 1950, doi. 10.1002/jcc.20502

By:

Gherman, Benjamin F.;
Tolman, William B.;
Cramer, Christopher J.

Publication type:

Article

A distance geometry heuristic for expanding the range of geometries sampled during conformational search.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 16, p. 1962, doi. 10.1002/jcc.20506

By:

Izrailev, Sergei;
Zhu, Fangqiang;
Agrafiotis, Dimitris K.

Publication type:

Article

Diatropicity of tetraazanaphthalenes.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 16, p. 1980, doi. 10.1002/jcc.20516

By:

Cuesta, I. García;
de Merás, A. Sánchez;
Lazzeretti, P.

Publication type:

Article

Can MM-PBSA calculations predict the specificities of protein kinase inhibitors?

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 16, p. 1990, doi. 10.1002/jcc.20534

By:

Page, Christopher S.;
Bates, Paul A.

Publication type:

Article